MassBank Record: AU163103



 Flurazepam; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AU163103
RECORD_TITLE: Flurazepam; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2016.02.22
AUTHORS: , Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1631

CH$NAME: Flurazepam CH$NAME: 7-chloro-1-[2-(diethylamino)ethyl]-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C21H23ClFN3O CH$EXACT_MASS: 387.1513683 CH$SMILES: CCN(CC)CCN1c2ccc(cc2C(=NCC1=O)c3ccccc3F)Cl CH$IUPAC: InChI=1S/C21H23ClFN3O/c1-3-25(4-2)11-12-26-19-10-9-15(22)13-17(19)21(24-14-20(26)27)16-7-5-6-8-18(16)23/h5-10,13H,3-4,11-12,14H2,1-2H3 CH$LINK: CAS 17617-23-1 CH$LINK: KEGG D00329 CH$LINK: PUBCHEM CID:3393 CH$LINK: INCHIKEY SAADBVWGJQAEFS-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 3276 CH$LINK: COMPTOX DTXSID1023071
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 6.881 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 388.1618 MS$FOCUSED_ION: PRECURSOR_M/Z 388.1586 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-014i-0009000000-ef2f40465f355c7e04c0 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 143.1179 C7H15N2O+ 4 143.1179 0.36 260.0653 C15H12ClFN+ 5 260.0637 6.15 272.0288 C15H8ClFNO+ 5 272.0273 5.4 287.0525 C16H11ClFNO+ 4 287.0508 6.04 287.0757 C16H13ClFN2+ 3 287.0746 4.05 288.0606 C16H12ClFNO+ 4 288.0586 7.06 290.0575 C16H12[37]ClFNO+ 1 290.0562 4.37 315.072 C17H13ClFN2O+ 2 315.0695 8.04 316.0749 C20H13ClN2+ 2 316.0762 -3.89 317.0699 C19H12ClN3+ 3 317.0714 -4.89 318.0729 C16H14ClFN3O+ 5 318.0804 -23.54 318.0875 C21H15ClO+ 4 318.0806 21.84 319.0844 C19H14ClN3+ 3 319.0871 -8.27 388.1613 C21H24ClFN3O+ 1 388.1586 6.91 390.1584 C21H24[37]ClFN3O+ 1 390.1562 5.57 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 143.1179 5684 5 260.0653 11972 10 272.0288 7272 6 287.0525 10092 9 287.0757 6892 6 288.0606 90164 81 290.0575 23372 21 315.072 1100292 999 316.0749 162020 147 317.0699 218832 198 318.0729 20404 18 318.0875 17036 15 319.0844 22880 20 388.1613 17532 15 390.1584 5664 5 //

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